(3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one

C19H16F2O4 — CID 8861996

IUPAC(3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one
SMILESCCOc1cc(/C=C2\COc3ccccc3C2=O)ccc1OC(F)F
InChIInChI=1S/C19H16F2O4/c1-2-23-17-10-12(7-8-16(17)25-19(20)21)9-13-11-24-15-6-4-3-5-14(15)18(13)22/h3-10,19H,2,11H2,1H3/b13-9+
InChIKeyNBUQIVUMZYNKTO-UKTHLTGXSA-N
MW346.33 g/mol
LogP4.35
Rot. Bonds5

About (3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one

(3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one (PubChem CID 8861996) has the molecular formula C19H16F2O4 and a molecular weight of 346.33 g/mol. Its IUPAC name is (3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one
PubChem CID8861996
Molecular FormulaC19H16F2O4
Molecular Weight346.33 g/mol
Exact Mass346.10
IUPAC Name(3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one
SMILESCCOc1cc(/C=C2\COc3ccccc3C2=O)ccc1OC(F)F
InChIInChI=1S/C19H16F2O4/c1-2-23-17-10-12(7-8-16(17)25-19(20)21)9-13-11-24-15-6-4-3-5-14(15)18(13)22/h3-10,19H,2,11H2,1H3/b13-9+
InChIKeyNBUQIVUMZYNKTO-UKTHLTGXSA-N
XLogP4.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one
CID 8861986
2-[2-ethoxy-4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]-N,N-dimethylacetamide
CID 2697354
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one
CID 2444531
(4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione
CID 52526712
(4Z)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312987
(3E)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-5,7-dimethylchromen-4-one
CID 60583292
3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one
CID 3533447
3-[(4-fluorophenyl)methylidene]chromen-4-one
CID 901865
(3Z)-3-[(3-methylphenyl)methylidene]chromen-4-one
CID 2623286
(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one
CID 60583195
(3E)-7-ethoxy-3-[(3-hydroxy-4-methoxyphenyl)methylidene]chromen-4-one
CID 24987392
3-[(4-bromophenyl)methylidene]chromen-4-one
CID 915612

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one (CID 8861996) is (3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one is CCOc1cc(/C=C2\COc3ccccc3C2=O)ccc1OC(F)F.
What is the InChIKey of (3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one?
The InChIKey is NBUQIVUMZYNKTO-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H16F2O4/c1-2-23-17-10-12(7-8-16(17)25-19(20)21)9-13-11-24-15-6-4-3-5-14(15)18(13)22/h3-10,19H,2,11H2,1H3/b13-9+.
What are the key properties of (3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one?
(3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one has a molecular weight of 346.33 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one is sourced from PubChem (CID 8861996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).